[
  {
    "molid": "mol13615",
    "smiles": "O/N=C/c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O/N=C/c1ccncc1",
        "std_free_energy": -6.923219203948975,
        "relative_population": 0.9992997342833604
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O/N=C/c1cc[nH+]cc1",
        "std_free_energy": -2.129699945449829,
        "relative_population": 0.7304218794662605
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O/[NH+]=C/c1ccncc1",
        "std_free_energy": -1.132935881614685,
        "relative_population": 0.2695781205337395
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C/c1ccncc1",
        "std_free_energy": 1.009610891342163,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.1999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]